NCID-ZINC04416199

MMsINC code: MMs02386044

• Type: Ionized
• Formula: C₂H₄IO₃S-
• SMILES: ICCS(=O)(=O)[O-]
• InChI: InChI=1/C2H5IO3S/c3-1-2-7(4,5)6/h1-2H2,(H,4,5,6)/p-1

Potential Energy
Epot(MMFF94)=1.14497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 235.021 g/mol
• logS: -1.49088
• SlogP: -0.0334
• Reactive groups: 1

Topological Properties

• Globularity: 0.232776
• Sterimol/B1: 2.31729
• Sterimol/B2: 3.04244
• Sterimol/B3: 3.04373
• Sterimol/B4: 3.37424
• Sterimol/L: 9.71163

Surface and Volume Properties

• Accessible surface: 287.348
• Positive charged surface: 72.0422
• Negative charged surface: 215.305
• Volume: 112.75
• Hydrophobic surface: 170.843
• Hydrophilic surface: 116.505

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1